(6S)-6-[(1S,2R,4S,5R,6S)-4,5-Dihydroxy-5-methyl-7-oxabicyclo[4.1.0]hept-2-yl]-2-methyl-2-hepten-4-one
| Internal ID | 59b47985-9cf6-40a6-9a1e-fb2264e562c9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (6S)-6-[(1S,2R,4S,5R,6S)-4,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]-2-methylhept-2-en-4-one |
| SMILES (Canonical) | CC(CC(=O)C=C(C)C)C1CC(C(C2C1O2)(C)O)O |
| SMILES (Isomeric) | C[C@@H](CC(=O)C=C(C)C)[C@H]1C[C@@H]([C@@]([C@@H]2[C@H]1O2)(C)O)O |
| InChI | InChI=1S/C15H24O4/c1-8(2)5-10(16)6-9(3)11-7-12(17)15(4,18)14-13(11)19-14/h5,9,11-14,17-18H,6-7H2,1-4H3/t9-,11+,12-,13-,14-,15+/m0/s1 |
| InChI Key | YFDIAFVTFRYMNI-WUXGHAJSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O4 |
| Molecular Weight | 268.35 g/mol |
| Exact Mass | 268.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 70.10 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.45 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| (6S)-6-[(1S,2R,4S,5R,6S)-4,5-Dihydroxy-5-methyl-7-oxabicyclo[4.1.0]hept-2-yl]-2-methyl-2-hepten-4-one |
| 127214-83-9 |
![2D Structure of (6S)-6-[(1S,2R,4S,5R,6S)-4,5-Dihydroxy-5-methyl-7-oxabicyclo[4.1.0]hept-2-yl]-2-methyl-2-hepten-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/0f4f3a30-85d1-11ee-982a-e3021063871d.jpg "2D Structure of (6S)-6-[(1S,2R,4S,5R,6S)-4,5-Dihydroxy-5-methyl-7-oxabicyclo[4.1.0]hept-2-yl]-2-methyl-2-hepten-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9757 | 97.57% |
| Caco-2 | - | 0.6443 | 64.43% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6148 | 61.48% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9183 | 91.83% |
| OATP1B3 inhibitior | + | 0.9600 | 96.00% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8308 | 83.08% |
| P-glycoprotein inhibitior | - | 0.9394 | 93.94% |
| P-glycoprotein substrate | - | 0.7702 | 77.02% |
| CYP3A4 substrate | + | 0.5835 | 58.35% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8693 | 86.93% |
| CYP3A4 inhibition | - | 0.6768 | 67.68% |
| CYP2C9 inhibition | - | 0.7898 | 78.98% |
| CYP2C19 inhibition | - | 0.7318 | 73.18% |
| CYP2D6 inhibition | - | 0.9309 | 93.09% |
| CYP1A2 inhibition | - | 0.8161 | 81.61% |
| CYP2C8 inhibition | - | 0.9381 | 93.81% |
| CYP inhibitory promiscuity | - | 0.9482 | 94.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5916 | 59.16% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.9284 | 92.84% |
| Skin irritation | - | 0.6011 | 60.11% |
| Skin corrosion | - | 0.9228 | 92.28% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6773 | 67.73% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5951 | 59.51% |
| skin sensitisation | - | 0.5772 | 57.72% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5926 | 59.26% |
| Acute Oral Toxicity (c) | III | 0.5197 | 51.97% |
| Estrogen receptor binding | - | 0.6365 | 63.65% |
| Androgen receptor binding | - | 0.5640 | 56.40% |
| Thyroid receptor binding | + | 0.5319 | 53.19% |
| Glucocorticoid receptor binding | + | 0.5394 | 53.94% |
| Aromatase binding | - | 0.8021 | 80.21% |
| PPAR gamma | - | 0.5240 | 52.40% |
| Honey bee toxicity | - | 0.8642 | 86.42% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.9540 | 95.40% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.66% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.98% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.84% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.08% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.76% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.29% | 97.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.02% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.36% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.36% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.39% | 89.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.04% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.57% | 98.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.07% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.93% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.58% | 89.34% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.47% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 14543236 |
| LOTUS | LTS0166843 |
| wikiData | Q105347527 |